USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 8 MK8 HNA : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 8 MK8 HN : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HNA : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HN : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.25) USER MOD Single : A 1 ASN N :NH3+ 165:sc= -0.0135 (180deg=-0.49) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -47:sc= 0.0291 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.59 USER MOD Single : A 16 MET CE :methyl 163:sc= -0.122 (180deg=-0.609) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= -3.24! (180deg=-3.79!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.835 0.297 0.620 1.00 33.34 N ATOM 2 CA ASN A 1 3.669 -0.577 -0.537 1.00 44.54 C ATOM 3 C ASN A 1 2.978 0.160 -1.680 1.00 1.15 C ATOM 4 O ASN A 1 2.198 -0.427 -2.429 1.00 22.41 O ATOM 5 CB ASN A 1 2.861 -1.818 -0.153 1.00 22.43 C ATOM 6 CG ASN A 1 1.695 -1.489 0.759 1.00 61.13 C ATOM 7 OD1 ASN A 1 1.849 -1.413 1.978 1.00 52.01 O ATOM 8 ND2 ASN A 1 0.521 -1.294 0.171 1.00 32.34 N ATOM 0 H1 ASN A 1 4.067 -0.275 1.457 1.00 33.34 H new ATOM 0 H2 ASN A 1 4.605 0.972 0.438 1.00 33.34 H new ATOM 0 H3 ASN A 1 2.951 0.818 0.791 1.00 33.34 H new ATOM 0 HA ASN A 1 4.659 -0.886 -0.873 1.00 44.54 H new ATOM 0 HB2 ASN A 1 2.487 -2.299 -1.057 1.00 22.43 H new ATOM 0 HB3 ASN A 1 3.515 -2.535 0.343 1.00 22.43 H new ATOM 0 HD21 ASN A 1 -0.300 -1.071 0.733 1.00 32.34 H new ATOM 0 HD22 ASN A 1 0.440 -1.367 -0.843 1.00 32.34 H new ATOM 15 N SER A 2 3.271 1.450 -1.808 1.00 23.20 N ATOM 16 CA SER A 2 2.676 2.269 -2.858 1.00 22.22 C ATOM 17 C SER A 2 3.433 2.103 -4.172 1.00 14.23 C ATOM 18 O SER A 2 2.851 1.751 -5.197 1.00 21.12 O ATOM 19 CB SER A 2 2.668 3.742 -2.443 1.00 22.14 C ATOM 20 OG SER A 2 1.363 4.165 -2.090 1.00 62.13 O ATOM 0 H SER A 2 3.917 1.951 -1.198 1.00 23.20 H new ATOM 0 HA SER A 2 1.649 1.935 -3.006 1.00 22.22 H new ATOM 0 HB2 SER A 2 3.342 3.889 -1.599 1.00 22.14 H new ATOM 0 HB3 SER A 2 3.044 4.356 -3.262 1.00 22.14 H new ATOM 0 HG SER A 2 1.385 5.109 -1.827 1.00 62.13 H new ATOM 26 N GLY A 3 4.738 2.358 -4.132 1.00 42.12 N ATOM 27 CA GLY A 3 5.555 2.232 -5.325 1.00 33.22 C ATOM 28 C GLY A 3 6.699 3.226 -5.351 1.00 65.24 C ATOM 29 O GLY A 3 6.960 3.856 -6.377 1.00 10.54 O ATOM 0 H GLY A 3 5.243 2.649 -3.295 1.00 42.12 H new ATOM 0 HA2 GLY A 3 5.956 1.220 -5.382 1.00 33.22 H new ATOM 0 HA3 GLY A 3 4.931 2.378 -6.206 1.00 33.22 H new ATOM 33 N LEU A 4 7.382 3.370 -4.221 1.00 32.45 N ATOM 34 CA LEU A 4 8.504 4.296 -4.118 1.00 32.11 C ATOM 35 C LEU A 4 9.744 3.728 -4.801 1.00 74.23 C ATOM 36 O LEU A 4 10.531 4.465 -5.396 1.00 0.14 O ATOM 37 CB LEU A 4 8.810 4.597 -2.650 1.00 43.21 C ATOM 38 CG LEU A 4 8.498 6.018 -2.177 1.00 63.14 C ATOM 39 CD1 LEU A 4 6.999 6.272 -2.202 1.00 73.11 C ATOM 40 CD2 LEU A 4 9.057 6.250 -0.781 1.00 62.31 C ATOM 0 H LEU A 4 7.178 2.857 -3.363 1.00 32.45 H new ATOM 0 HA LEU A 4 8.226 5.222 -4.622 1.00 32.11 H new ATOM 0 HB2 LEU A 4 8.247 3.898 -2.032 1.00 43.21 H new ATOM 0 HB3 LEU A 4 9.867 4.400 -2.472 1.00 43.21 H new ATOM 0 HG LEU A 4 8.976 6.721 -2.860 1.00 63.14 H new ATOM 0 HD11 LEU A 4 6.796 7.288 -1.862 1.00 73.11 H new ATOM 0 HD12 LEU A 4 6.626 6.148 -3.219 1.00 73.11 H new ATOM 0 HD13 LEU A 4 6.499 5.562 -1.543 1.00 73.11 H new ATOM 0 HD21 LEU A 4 8.826 7.266 -0.461 1.00 62.31 H new ATOM 0 HD22 LEU A 4 8.608 5.540 -0.087 1.00 62.31 H new ATOM 0 HD23 LEU A 4 10.138 6.111 -0.794 1.00 62.31 H new ATOM 52 N SER A 5 9.911 2.412 -4.713 1.00 50.53 N ATOM 53 CA SER A 5 11.057 1.745 -5.321 1.00 51.42 C ATOM 54 C SER A 5 10.702 1.209 -6.704 1.00 11.04 C ATOM 55 O SER A 5 11.513 0.549 -7.355 1.00 35.33 O ATOM 56 CB SER A 5 11.541 0.601 -4.427 1.00 4.40 C ATOM 57 OG SER A 5 12.898 0.290 -4.687 1.00 13.14 O ATOM 0 H SER A 5 9.268 1.787 -4.227 1.00 50.53 H new ATOM 0 HA SER A 5 11.858 2.477 -5.428 1.00 51.42 H new ATOM 0 HB2 SER A 5 11.423 0.879 -3.380 1.00 4.40 H new ATOM 0 HB3 SER A 5 10.924 -0.282 -4.594 1.00 4.40 H new ATOM 0 HG SER A 5 13.038 0.221 -5.654 1.00 13.14 H new ATOM 63 N PHE A 6 9.483 1.497 -7.149 1.00 64.01 N ATOM 64 CA PHE A 6 9.018 1.044 -8.455 1.00 61.33 C ATOM 65 C PHE A 6 8.741 2.229 -9.375 1.00 3.20 C ATOM 66 O PHE A 6 8.622 2.070 -10.589 1.00 41.31 O ATOM 67 CB PHE A 6 7.754 0.195 -8.303 1.00 12.41 C ATOM 68 CG PHE A 6 7.548 -0.779 -9.428 1.00 10.04 C ATOM 69 CD1 PHE A 6 8.282 -1.952 -9.490 1.00 13.04 C ATOM 70 CD2 PHE A 6 6.619 -0.521 -10.424 1.00 50.42 C ATOM 71 CE1 PHE A 6 8.094 -2.849 -10.524 1.00 33.34 C ATOM 72 CE2 PHE A 6 6.427 -1.414 -11.461 1.00 0.33 C ATOM 73 CZ PHE A 6 7.165 -2.581 -11.510 1.00 74.13 C ATOM 0 H PHE A 6 8.799 2.042 -6.624 1.00 64.01 H new ATOM 0 HA PHE A 6 9.804 0.436 -8.902 1.00 61.33 H new ATOM 0 HB2 PHE A 6 7.805 -0.354 -7.363 1.00 12.41 H new ATOM 0 HB3 PHE A 6 6.888 0.854 -8.241 1.00 12.41 H new ATOM 0 HD1 PHE A 6 9.009 -2.168 -8.721 1.00 13.04 H new ATOM 0 HD2 PHE A 6 6.038 0.389 -10.389 1.00 50.42 H new ATOM 0 HE1 PHE A 6 8.674 -3.760 -10.561 1.00 33.34 H new ATOM 0 HE2 PHE A 6 5.701 -1.200 -12.232 1.00 0.33 H new ATOM 0 HZ PHE A 6 7.016 -3.282 -12.318 1.00 74.13 H new ATOM 83 N GLU A 7 8.640 3.417 -8.786 1.00 45.15 N ATOM 84 CA GLU A 7 8.376 4.629 -9.553 1.00 5.35 C ATOM 85 C GLU A 7 9.678 5.339 -9.913 1.00 32.24 C ATOM 86 O GLU A 7 9.734 6.007 -10.944 1.00 42.33 O ATOM 87 CB GLU A 7 7.470 5.573 -8.760 1.00 32.53 C ATOM 88 CG GLU A 7 8.179 6.283 -7.619 1.00 61.23 C ATOM 89 CD GLU A 7 7.251 7.181 -6.824 1.00 32.34 C ATOM 90 OE1 GLU A 7 6.238 6.672 -6.301 1.00 45.43 O ATOM 91 OE2 GLU A 7 7.538 8.392 -6.726 1.00 61.44 O1- ATOM 0 H GLU A 7 8.737 3.566 -7.782 1.00 45.15 H new ATOM 0 HA GLU A 7 7.871 4.342 -10.476 1.00 5.35 H new ATOM 0 HB2 GLU A 7 7.054 6.318 -9.438 1.00 32.53 H new ATOM 0 HB3 GLU A 7 6.631 5.005 -8.358 1.00 32.53 H new ATOM 0 HG2 GLU A 7 8.620 5.541 -6.953 1.00 61.23 H new ATOM 0 HG3 GLU A 7 8.999 6.878 -8.020 1.00 61.23 H new HETATM 98 C MK8 A 8 12.808 4.858 -10.206 1.00 11.44 C HETATM 99 N MK8 A 8 10.683 5.182 -9.065 1.00 62.22 N HETATM 100 O MK8 A 8 13.855 5.066 -10.820 1.00 24.53 O HETATM 101 CA MK8 A 8 12.053 5.869 -9.346 1.00 30.32 C HETATM 102 CB MK8 A 8 12.826 6.202 -8.041 1.00 20.34 C HETATM 103 CD MK8 A 8 13.824 8.439 -7.180 1.00 10.42 C HETATM 104 CE MK8 A 8 14.538 8.834 -8.479 1.00 24.32 C HETATM 105 CG MK8 A 8 12.564 7.638 -7.520 1.00 30.31 C HETATM 106 CB1 MK8 A 8 11.863 7.153 -10.173 1.00 43.03 C HETATM 0 HB1B MK8 A 8 12.838 7.553 -10.454 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.292 6.925 -11.073 1.00 43.03 H new HETATM 0 HGA MK8 A 8 11.996 8.184 -8.273 1.00 30.31 H new HETATM 0 HG MK8 A 8 11.938 7.578 -6.630 1.00 30.31 H new HETATM 0 HEB MK8 A 8 14.814 7.935 -9.030 1.00 24.32 H new HETATM 0 HEA MK8 A 8 13.872 9.443 -9.090 1.00 24.32 H new HETATM 0 HE MK8 A 8 15.436 9.405 -8.242 1.00 24.32 H new HETATM 0 HDA MK8 A 8 14.488 7.845 -6.552 1.00 10.42 H new HETATM 0 HD MK8 A 8 13.560 9.330 -6.611 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.545 5.486 -7.268 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 11.325 7.892 -9.579 1.00 43.03 H new HETATM 0 HB MK8 A 8 13.894 6.077 -8.218 1.00 20.34 H new ATOM 118 N LEU A 9 12.184 3.685 -10.217 1.00 41.22 N ATOM 119 CA LEU A 9 12.706 2.549 -10.968 1.00 33.02 C ATOM 120 C LEU A 9 12.205 2.573 -12.409 1.00 64.03 C ATOM 121 O LEU A 9 12.607 1.748 -13.230 1.00 4.54 O ATOM 122 CB LEU A 9 12.296 1.237 -10.296 1.00 73.34 C ATOM 123 CG LEU A 9 13.440 0.313 -9.875 1.00 72.30 C ATOM 124 CD1 LEU A 9 12.895 -1.012 -9.363 1.00 3.40 C ATOM 125 CD2 LEU A 9 14.397 0.086 -11.036 1.00 22.44 C ATOM 0 H LEU A 9 11.317 3.496 -9.715 1.00 41.22 H new ATOM 0 HA LEU A 9 13.794 2.621 -10.979 1.00 33.02 H new ATOM 0 HB2 LEU A 9 11.703 1.474 -9.413 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.646 0.690 -10.979 1.00 73.34 H new ATOM 0 HG LEU A 9 13.990 0.793 -9.066 1.00 72.30 H new ATOM 0 HD11 LEU A 9 13.723 -1.656 -9.068 1.00 3.40 H new ATOM 0 HD12 LEU A 9 12.251 -0.832 -8.502 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.320 -1.498 -10.151 1.00 3.40 H new ATOM 0 HD21 LEU A 9 15.205 -0.574 -10.718 1.00 22.44 H new ATOM 0 HD22 LEU A 9 13.860 -0.372 -11.866 1.00 22.44 H new ATOM 0 HD23 LEU A 9 14.813 1.041 -11.356 1.00 22.44 H new ATOM 137 N TYR A 10 11.328 3.524 -12.709 1.00 22.31 N ATOM 138 CA TYR A 10 10.773 3.655 -14.051 1.00 55.32 C ATOM 139 C TYR A 10 11.006 5.059 -14.601 1.00 11.10 C ATOM 140 O TYR A 10 10.924 5.285 -15.809 1.00 52.53 O ATOM 141 CB TYR A 10 9.275 3.343 -14.038 1.00 43.31 C ATOM 142 CG TYR A 10 8.916 2.074 -14.778 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.650 2.093 -16.142 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.841 0.856 -14.114 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.321 0.937 -16.822 1.00 12.11 C ATOM 146 CE2 TYR A 10 8.514 -0.306 -14.786 1.00 2.40 C ATOM 147 CZ TYR A 10 8.254 -0.260 -16.140 1.00 55.12 C ATOM 148 OH TYR A 10 7.926 -1.415 -16.813 1.00 62.03 O ATOM 0 H TYR A 10 10.986 4.215 -12.042 1.00 22.31 H new ATOM 0 HA TYR A 10 11.281 2.941 -14.699 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.939 3.259 -13.005 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.734 4.179 -14.482 1.00 43.31 H new ATOM 0 HD1 TYR A 10 8.702 3.028 -16.680 1.00 64.43 H new ATOM 0 HD2 TYR A 10 9.042 0.817 -13.054 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.117 0.970 -17.882 1.00 12.11 H new ATOM 0 HE2 TYR A 10 8.462 -1.245 -14.254 1.00 2.40 H new ATOM 0 HH TYR A 10 7.924 -2.169 -16.187 1.00 62.03 H new ATOM 158 N ARG A 11 11.297 5.998 -13.707 1.00 51.14 N ATOM 159 CA ARG A 11 11.542 7.380 -14.102 1.00 2.03 C ATOM 160 C ARG A 11 13.029 7.711 -14.026 1.00 11.24 C ATOM 161 O ARG A 11 13.526 8.450 -14.875 1.00 52.32 O ATOM 162 CB ARG A 11 10.749 8.336 -13.209 1.00 12.05 C ATOM 163 CG ARG A 11 9.716 9.157 -13.963 1.00 70.22 C ATOM 164 CD ARG A 11 10.375 10.171 -14.885 1.00 35.12 C ATOM 165 NE ARG A 11 9.418 11.147 -15.398 1.00 62.10 N ATOM 166 CZ ARG A 11 9.771 12.260 -16.033 1.00 1.24 C ATOM 167 NH1 ARG A 11 11.053 12.534 -16.232 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 8.842 13.099 -16.470 1.00 52.13 N ATOM 0 H ARG A 11 11.369 5.827 -12.704 1.00 51.14 H new ATOM 0 HA ARG A 11 11.213 7.501 -15.134 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.246 7.761 -12.431 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.443 9.011 -12.708 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.078 8.494 -14.547 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.072 9.675 -13.252 1.00 70.22 H new ATOM 0 HD2 ARG A 11 11.168 10.690 -14.346 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.845 9.651 -15.720 1.00 35.12 H new ATOM 0 HE ARG A 11 8.424 10.965 -15.262 1.00 62.10 H new ATOM 0 HH11 ARG A 11 11.770 11.890 -15.898 1.00 31.00 H new ATOM 0 HH12 ARG A 11 11.322 13.389 -16.720 1.00 31.00 H new ATOM 0 HH21 ARG A 11 7.855 12.891 -16.319 1.00 52.13 H new ATOM 0 HH22 ARG A 11 9.114 13.953 -16.957 1.00 52.13 H new HETATM 182 C MK8 A 12 15.876 6.610 -13.958 1.00 43.31 C HETATM 183 N MK8 A 12 13.700 7.166 -13.021 1.00 23.11 N HETATM 184 O MK8 A 12 16.949 6.849 -14.510 1.00 1.10 O HETATM 185 CA MK8 A 12 15.224 7.447 -12.860 1.00 23.24 C HETATM 186 CB MK8 A 12 15.751 7.056 -11.452 1.00 15.20 C HETATM 187 CD MK8 A 12 17.029 7.973 -9.386 1.00 65.22 C HETATM 188 CE MK8 A 12 16.623 9.316 -8.766 1.00 62.22 C HETATM 189 CG MK8 A 12 16.820 8.033 -10.902 1.00 43.43 C HETATM 190 CB1 MK8 A 12 15.541 8.928 -13.135 1.00 24.01 C HETATM 0 HB1B MK8 A 12 16.621 9.076 -13.128 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 15.142 9.211 -14.109 1.00 24.01 H new HETATM 0 HGA MK8 A 12 17.770 7.823 -11.394 1.00 43.43 H new HETATM 0 HG MK8 A 12 16.537 9.050 -11.175 1.00 43.43 H new HETATM 0 HEB MK8 A 12 17.237 10.112 -9.188 1.00 62.22 H new HETATM 0 HEA MK8 A 12 15.573 9.514 -8.982 1.00 62.22 H new HETATM 0 HE MK8 A 12 16.770 9.278 -7.687 1.00 62.22 H new HETATM 0 HDA MK8 A 12 18.073 7.755 -9.159 1.00 65.22 H new HETATM 0 HD MK8 A 12 16.435 7.166 -8.957 1.00 65.22 H new HETATM 0 HBA MK8 A 12 14.913 7.017 -10.756 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 15.085 9.547 -12.363 1.00 24.01 H new HETATM 0 HB MK8 A 12 16.175 6.053 -11.497 1.00 15.20 H new ATOM 202 N ALA A 13 15.125 5.556 -14.260 1.00 63.10 N ATOM 203 CA ALA A 13 15.529 4.599 -15.283 1.00 71.44 C ATOM 204 C ALA A 13 15.382 5.194 -16.679 1.00 45.52 C ATOM 205 O ALA A 13 16.357 5.302 -17.424 1.00 13.03 O ATOM 206 CB ALA A 13 14.711 3.322 -15.163 1.00 52.42 C ATOM 0 H ALA A 13 14.234 5.343 -13.811 1.00 63.10 H new ATOM 0 HA ALA A 13 16.581 4.360 -15.127 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.023 2.616 -15.933 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.869 2.880 -14.180 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.654 3.554 -15.291 1.00 52.42 H new ATOM 212 N TYR A 14 14.159 5.578 -17.028 1.00 40.12 N ATOM 213 CA TYR A 14 13.885 6.160 -18.337 1.00 1.43 C ATOM 214 C TYR A 14 14.831 7.322 -18.626 1.00 5.12 C ATOM 215 O TYR A 14 15.105 7.642 -19.783 1.00 14.41 O ATOM 216 CB TYR A 14 12.434 6.637 -18.412 1.00 3.20 C ATOM 217 CG TYR A 14 11.612 5.916 -19.456 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.972 5.950 -20.798 1.00 62.14 C ATOM 219 CD2 TYR A 14 10.476 5.200 -19.101 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.224 5.293 -21.755 1.00 61.00 C ATOM 221 CE2 TYR A 14 9.722 4.538 -20.052 1.00 1.53 C ATOM 222 CZ TYR A 14 10.100 4.589 -21.377 1.00 12.13 C ATOM 223 OH TYR A 14 9.353 3.932 -22.328 1.00 1.44 O ATOM 0 H TYR A 14 13.342 5.497 -16.423 1.00 40.12 H new ATOM 0 HA TYR A 14 14.046 5.389 -19.090 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.966 6.503 -17.437 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.422 7.706 -18.627 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.852 6.500 -21.098 1.00 62.14 H new ATOM 0 HD2 TYR A 14 10.177 5.160 -18.064 1.00 14.44 H new ATOM 0 HE1 TYR A 14 11.518 5.330 -22.794 1.00 61.00 H new ATOM 0 HE2 TYR A 14 8.842 3.984 -19.759 1.00 1.53 H new ATOM 0 HH TYR A 14 8.596 3.484 -21.897 1.00 1.44 H new ATOM 233 N THR A 15 15.327 7.950 -17.565 1.00 35.31 N ATOM 234 CA THR A 15 16.241 9.077 -17.702 1.00 30.31 C ATOM 235 C THR A 15 17.664 8.600 -17.972 1.00 44.44 C ATOM 236 O THR A 15 18.427 9.262 -18.674 1.00 61.02 O ATOM 237 CB THR A 15 16.238 9.960 -16.440 1.00 14.15 C ATOM 238 OG1 THR A 15 14.954 10.572 -16.274 1.00 25.30 O ATOM 239 CG2 THR A 15 17.310 11.035 -16.530 1.00 35.54 C ATOM 0 H THR A 15 15.111 7.697 -16.601 1.00 35.31 H new ATOM 0 HA THR A 15 15.891 9.667 -18.549 1.00 30.31 H new ATOM 0 HB THR A 15 16.452 9.327 -15.579 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.324 9.916 -15.909 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.289 11.646 -15.628 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.289 10.565 -16.627 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.122 11.665 -17.399 1.00 35.54 H new ATOM 247 N MET A 16 18.014 7.448 -17.409 1.00 43.32 N ATOM 248 CA MET A 16 19.346 6.883 -17.592 1.00 2.21 C ATOM 249 C MET A 16 19.461 6.188 -18.945 1.00 60.51 C ATOM 250 O MET A 16 20.562 5.895 -19.411 1.00 22.22 O ATOM 251 CB MET A 16 19.661 5.893 -16.468 1.00 42.52 C ATOM 252 CG MET A 16 21.046 6.075 -15.869 1.00 40.33 C ATOM 253 SD MET A 16 21.250 5.191 -14.311 1.00 55.53 S ATOM 254 CE MET A 16 20.616 3.575 -14.752 1.00 52.21 C ATOM 0 H MET A 16 17.395 6.888 -16.823 1.00 43.32 H new ATOM 0 HA MET A 16 20.068 7.699 -17.561 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.916 6.002 -15.680 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.571 4.877 -16.854 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.794 5.726 -16.581 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.231 7.137 -15.707 1.00 40.33 H new ATOM 0 HE1 MET A 16 20.943 2.842 -14.014 1.00 52.21 H new ATOM 0 HE2 MET A 16 19.527 3.605 -14.775 1.00 52.21 H new ATOM 0 HE3 MET A 16 20.992 3.293 -15.735 1.00 52.21 H new ATOM 264 N VAL A 17 18.318 5.927 -19.570 1.00 42.42 N ATOM 265 CA VAL A 17 18.291 5.267 -20.870 1.00 40.45 C ATOM 266 C VAL A 17 18.546 6.261 -21.997 1.00 3.13 C ATOM 267 O VAL A 17 19.273 5.967 -22.946 1.00 4.12 O ATOM 268 CB VAL A 17 16.942 4.565 -21.115 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.040 3.617 -22.301 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.492 3.824 -19.866 1.00 51.33 C ATOM 0 H VAL A 17 17.398 6.162 -19.197 1.00 42.42 H new ATOM 0 HA VAL A 17 19.085 4.520 -20.862 1.00 40.45 H new ATOM 0 HB VAL A 17 16.195 5.324 -21.348 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.077 3.130 -22.458 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.313 4.179 -23.194 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.800 2.862 -22.101 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.537 3.334 -20.058 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.237 3.075 -19.599 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.378 4.531 -19.044 1.00 51.33 H new ATOM 280 N LEU A 18 17.945 7.441 -21.885 1.00 71.13 N ATOM 281 CA LEU A 18 18.107 8.481 -22.894 1.00 34.34 C ATOM 282 C LEU A 18 19.559 8.944 -22.971 1.00 3.44 C ATOM 283 O LEU A 18 20.066 9.253 -24.049 1.00 21.13 O ATOM 284 CB LEU A 18 17.197 9.670 -22.581 1.00 53.32 C ATOM 285 CG LEU A 18 15.759 9.329 -22.187 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.289 10.227 -21.054 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.833 9.454 -23.388 1.00 22.12 C ATOM 0 H LEU A 18 17.341 7.701 -21.105 1.00 71.13 H new ATOM 0 HA LEU A 18 17.827 8.061 -23.860 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.648 10.244 -21.771 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.169 10.320 -23.455 1.00 53.32 H new ATOM 0 HG LEU A 18 15.733 8.296 -21.839 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.264 9.970 -20.787 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.935 10.088 -20.187 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.330 11.268 -21.374 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.814 9.208 -23.089 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.863 10.476 -23.766 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.157 8.768 -24.170 1.00 22.12 H new ATOM 299 N HIS A 19 20.222 8.986 -21.820 1.00 65.10 N ATOM 300 CA HIS A 19 21.617 9.408 -21.757 1.00 14.04 C ATOM 301 C HIS A 19 22.552 8.237 -22.043 1.00 42.11 C ATOM 302 O HIS A 19 23.563 8.390 -22.729 1.00 73.04 O ATOM 303 CB HIS A 19 21.931 10.002 -20.383 1.00 72.13 C ATOM 304 CG HIS A 19 23.378 10.333 -20.190 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.082 11.158 -21.043 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.255 9.948 -19.234 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.329 11.264 -20.620 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.460 10.539 -19.524 1.00 43.34 N ATOM 0 H HIS A 19 19.816 8.733 -20.919 1.00 65.10 H new ATOM 0 HA HIS A 19 21.775 10.171 -22.519 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.338 10.906 -20.243 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.622 9.296 -19.612 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.046 9.297 -18.398 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.109 11.845 -21.090 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.317 10.435 -18.981 1.00 43.34 H new ATOM 316 N LYS A 20 22.209 7.068 -21.513 1.00 41.52 N ATOM 317 CA LYS A 20 23.017 5.871 -21.711 1.00 33.23 C ATOM 318 C LYS A 20 24.492 6.161 -21.457 1.00 32.52 C ATOM 319 O LYS A 20 24.836 6.970 -20.594 1.00 22.35 O ATOM 320 CB LYS A 20 22.829 5.334 -23.132 1.00 45.13 C ATOM 321 CG LYS A 20 23.122 3.849 -23.265 1.00 11.12 C ATOM 322 CD LYS A 20 21.854 3.019 -23.162 1.00 31.21 C ATOM 323 CE LYS A 20 21.155 3.232 -21.828 1.00 51.30 C ATOM 324 NZ LYS A 20 19.957 2.359 -21.684 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.376 6.924 -20.942 1.00 41.52 H new ATOM 0 HA LYS A 20 22.686 5.117 -20.997 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.804 5.523 -23.450 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.480 5.886 -23.809 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.607 3.657 -24.222 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.822 3.544 -22.487 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.178 3.284 -23.975 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.098 1.963 -23.282 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.853 3.028 -21.016 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.856 4.276 -21.737 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.461 2.593 -20.801 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.318 2.510 -22.491 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.254 1.363 -21.660 1.00 52.12 H new TER 338 LYS A 20